2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C12H15BrF3NS — CID 82695692

IUPAC2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H15BrF3NS/c13-11-7-8-9(3-1-4-10(8)18-11)17-6-2-5-12(14,15)16/h7,9,17H,1-6H2
InChIKeySXIQJCJYCUYUBA-UHFFFAOYSA-N
MW342.22 g/mol
LogP4.82
Rot. Bonds4

About 2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82695692) has the molecular formula C12H15BrF3NS and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82695692
Molecular FormulaC12H15BrF3NS
Molecular Weight342.22 g/mol
Exact Mass341.01
IUPAC Name2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H15BrF3NS/c13-11-7-8-9(3-1-4-10(8)18-11)17-6-2-5-12(14,15)16/h7,9,17H,1-6H2
InChIKeySXIQJCJYCUYUBA-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82695692) is 2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)CCCNC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SXIQJCJYCUYUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NS/c13-11-7-8-9(3-1-4-10(8)18-11)17-6-2-5-12(14,15)16/h7,9,17H,1-6H2.
What are the key properties of 2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 342.22 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82695692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).